1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 784304
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H30N4O/c1-20-18(14-2-3-14)15(12-19-20)13-21-8-4-16(5-9-21)22-10-6-17(23)7-11-22/h12,14,16-17,23H,2-11,13H2,1H3
• InChIKey: XMIDEBUWDFRAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2935767
• LogD (pH = 7.4): -2.057788
• Log P: 0.31069902
• 摩尔折射率: 105.0226 cm^3
• 极化性: 36.08103 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.95
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4